2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid

C14H12F3NO3 — CID 139496434

IUPAC2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid
SMILESC#CC(=O)N(CC(=O)O)C1=CC(C)(C(F)(F)F)C=CC=C1
InChIInChI=1S/C14H12F3NO3/c1-3-11(19)18(9-12(20)21)10-6-4-5-7-13(2,8-10)14(15,16)17/h1,4-8H,9H2,2H3,(H,20,21)
InChIKeyAYHPFLAYQGJHQT-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.11
Rot. Bonds3

About 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid

2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid (PubChem CID 139496434) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid
PubChem CID139496434
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid
SMILESC#CC(=O)N(CC(=O)O)C1=CC(C)(C(F)(F)F)C=CC=C1
InChIInChI=1S/C14H12F3NO3/c1-3-11(19)18(9-12(20)21)10-6-4-5-7-13(2,8-10)14(15,16)17/h1,4-8H,9H2,2H3,(H,20,21)
InChIKeyAYHPFLAYQGJHQT-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid?
The IUPAC name of 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid (CID 139496434) is 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid.
What is the SMILES notation for 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid?
The canonical SMILES for 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid is C#CC(=O)N(CC(=O)O)C1=CC(C)(C(F)(F)F)C=CC=C1.
What is the InChIKey of 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid?
The InChIKey is AYHPFLAYQGJHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-3-11(19)18(9-12(20)21)10-6-4-5-7-13(2,8-10)14(15,16)17/h1,4-8H,9H2,2H3,(H,20,21).
What are the key properties of 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid?
2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid has a molecular weight of 299.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-ynoylamino]acetic acid is sourced from PubChem (CID 139496434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).